Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 10:40:29 UTC |
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Updated at | 2022-09-12 10:40:29 UTC |
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NP-MRD ID | NP0327781 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | n-[1-({11-chloro-21,23-dihydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl}oxy)-1-oxopropan-2-yl]-2-methylpropanimidic acid |
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Description | AC1L8X9T belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. n-[1-({11-chloro-21,23-dihydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl}oxy)-1-oxopropan-2-yl]-2-methylpropanimidic acid is found in Mallotus nudiflorus. AC1L8X9T is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1C=CC=C(C)C(OC)C2=CC(OC)=C(Cl)C(=C2)N(C)C(=O)CC(OC(=O)C(C)NC(=O)C(C)C)C2(C)OC2C(C)C2CC1(O)NC(=O)O2 InChI=1S/C36H50ClN3O11/c1-18(2)32(42)38-21(5)33(43)50-27-16-28(41)40(7)23-14-22(15-24(46-8)29(23)37)30(48-10)19(3)12-11-13-26(47-9)36(45)17-25(49-34(44)39-36)20(4)31-35(27,6)51-31/h11-15,18,20-21,25-27,30-31,45H,16-17H2,1-10H3,(H,38,42)(H,39,44) |
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Synonyms | Not Available |
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Chemical Formula | C36H50ClN3O11 |
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Average Mass | 736.2600 Da |
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Monoisotopic Mass | 735.31339 Da |
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IUPAC Name | 11-chloro-21-hydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18-pentaen-6-yl 2-(2-methylpropanamido)propanoate |
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Traditional Name | 11-chloro-21-hydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18-pentaen-6-yl 2-(2-methylpropanamido)propanoate |
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CAS Registry Number | Not Available |
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SMILES | COC1C=CC=C(C)C(OC)C2=CC(OC)=C(Cl)C(=C2)N(C)C(=O)CC(OC(=O)C(C)NC(=O)C(C)C)C2(C)OC2C(C)C2CC1(O)NC(=O)O2 |
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InChI Identifier | InChI=1S/C36H50ClN3O11/c1-18(2)32(42)38-21(5)33(43)50-27-16-28(41)40(7)23-14-22(15-24(46-8)29(23)37)30(48-10)19(3)12-11-13-26(47-9)36(45)17-25(49-34(44)39-36)20(4)31-35(27,6)51-31/h11-15,18,20-21,25-27,30-31,45H,16-17H2,1-10H3,(H,38,42)(H,39,44) |
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InChI Key | ZOEMEKDIPYTCFY-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Macrolactams |
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Sub Class | Not Available |
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Direct Parent | Macrolactams |
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Alternative Parents | |
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Substituents | - Alpha-amino acid ester
- Macrolactam
- N-acyl-alpha amino acid or derivatives
- Alanine or derivatives
- Alpha-amino acid or derivatives
- Anisole
- Alkyl aryl ether
- 1,3-oxazinane
- Aryl chloride
- Aryl halide
- Benzenoid
- Oxazinane
- Carbamic acid ester
- Tertiary carboxylic acid amide
- Secondary carboxylic acid amide
- Carboxamide group
- Carboxylic acid ester
- Lactam
- Carbonic acid derivative
- Alkanolamine
- Oxacycle
- Azacycle
- Carboxylic acid derivative
- Dialkyl ether
- Oxirane
- Ether
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Organonitrogen compound
- Carbonyl group
- Organopnictogen compound
- Organochloride
- Organic oxide
- Hydrocarbon derivative
- Organohalogen compound
- Organooxygen compound
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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